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Chemical ID: 7090006

Chemical ID:

7090006

Name [?]:

3-[8-(3-methoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]prop-2-enoic acid

SMILES [?]:

Cc1ccn2c(c1)nc(c2C=CC(=O)O)c3cccc(c3)OC

InChi [?]:

InChI=1/C18H16N2O3/c1-12-8-9-20-15(6-7-17(21)22)18(19-16(20)10-12)13-4-3-5-14(11-13)23-2/h3-11H,1-2H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,23,18,17,19,11,12,3,4,7,21,2,16,20,10,6,13,9,8,5,14,15,22/E:(21,22)/rA:23nCCCCNCCNCCCCCOOCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;w11;s12;d13;s13;s9;s16;d17;s18;d19;d16s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₃
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.83088
Area:	507.62
Solvation:	-3.85962
Coulombic:	-46.1516

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.331
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.11
LogP (Chemaxon):	3.13

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value